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"Prediction of Enzyme Catalysis by Computing Reaction Energy Barriers via ..."
Daniel Platero-Rochart et al. (2023)
- Daniel Platero-Rochart
, Tatyana Krivobokova, Michael Gastegger, Gilbert Reibnegger, Pedro A. Sánchez-Murcia
:
Prediction of Enzyme Catalysis by Computing Reaction Energy Barriers via Steered QM/MM Molecular Dynamics Simulations and Machine Learning. J. Chem. Inf. Model. 63(15): 4623-4632 (2023)
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